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Specificities of boron disubstituted sumanenes

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Abstract

In this article we focused on computational research of sumanenes disubstituted by boron where the two carbon atoms are substituted by two boron atoms. Disubstitution of rim carbon atoms with boron atoms significantly affected the geometry of the bowl. The main stability factors were used to determine the stability of isomers. The most stable, the shallowest and the deepest isomers were subjected to further study of NMR parameters, chemical shielding and NICS, aromaticity, bowl to bowl inversion barrier and NBO/NPA analysis. The introduction of boron atoms significantly affected the above parameters, changing the aromatic nature of rings, reducing bowl to bowl inversion barrier and produced charge transfer. The NICS are correlated with bowl depth having the result that the function of the fourth degree of bowl depth does not only correlate well to the bowl to bowl inversion barrier with bowl depth, but also finely correlates the change of the NICS and NICSzz with bowl depth.

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Acknowledgments

We express our gratitude to Professor Enrique Louis Cereceda, Departamento de Fisica Aplicada, Universidad de Alicante and Professor Emilio San Fabián Maroto, Departamento de Química Física, Universidad de Alicante, for help and access to Gaussian 03. Without their support we would not be able to conduct research.

We also express our gratitude to our dear friend and colleague Igor Vragović, Departmento de Fisica Aplicada, Universidad de Alicante for kind support and very useful guides.

This work is done within the project of the Ministry of Education and Science of Republic of Serbia grant no. OI 171039.

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Authors and Affiliations

  1. Department of Physics, Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovića 4, 21000, Novi Sad, Vojvodina, Serbia

    Stevan Armaković & Jovan P. Šetrajčić

  2. Department of Chemistry, Biochemistry and Environmental Protection, Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovića 3, 21000, Novi Sad, Vojvodina, Serbia

    Sanja J. Armaković

  3. Department of Dentistry, Medical Faculty, University of Novi Sad, Hajduk Veljkova 3, 21000, Novi Sad, Serbia

    Ljubiša D. Džambas

  4. Academy of Sciences and Arts of Republic of Srpska, Bana Lazarevića 1, 78000, Banja Luka, B&H, Republic of Srpska

    Jovan P. Šetrajčić

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  1. Stevan Armaković
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Correspondence to Stevan Armaković.

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Armaković, S., Armaković, S.J., Šetrajčić, J.P. et al. Specificities of boron disubstituted sumanenes. J Mol Model 19, 1153–1166 (2013). https://doi.org/10.1007/s00894-012-1654-2

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  • DOI: https://doi.org/10.1007/s00894-012-1654-2

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